A brief visit to the BeCl2/ZnCl2 system and the prediction of a new polymorph of ZnCl2
| Autor: | Jascha Bandemehr, Antti J. Karttunen, Florian Kraus, H. Lars Deubner |
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| Přispěvatelé: | University of Marburg, Department of Chemistry and Materials Science, Aalto-yliopisto, Aalto University |
| Rok vydání: | 2020 |
| Předmět: |
crystal structure
Materials science chloride 010405 organic chemistry zinc chemistry.chemical_element Infrared spectroscopy General Chemistry Zinc Crystal structure beryllium 010402 general chemistry 01 natural sciences Chloride 0104 chemical sciences Tetragonal crystal system Crystallography chemistry Phase (matter) medicine Beryllium Single crystal medicine.drug |
| Zdroj: | Zeitschrift für Naturforschung B. 75:491-496 |
| ISSN: | 1865-7117 0932-0776 |
| Popis: | Reactions of zinc chloride with beryllium chloride in the molar ratios of 1:1 and 3:2 at T = 300°C in sealed ampoules lead to the formation of the two compounds Be1− x Zn x Cl2 (x = 0.563(2) and 0.489(3), respectively). Their composition and crystal structures were evidenced by single crystal X-ray structure analysis. Both compounds crystallize isotypic to β-BeCl2 in the tetragonal space group I41/acd, No. 142, tI96, with a = 10.7548(1), c = 19.4656(5) Å, V = 2251.50(7) Å3, Z = 32 at T = 100 K for the first and a = 10.7511(3), c = 19.2335(10) Å, V = 2223.1(2) Å3, Z = 32 at T = 100 K for the second compound. The positions of the Be atoms are mixed-occupied by Zn atoms. The compounds were additionally characterized by powder X-ray diffraction and infrared spectroscopy. Plots according to Vegard’s law allowed for extrapolation towards a neat ZnCl2 phase that would crystallize in the β-BeCl2 structure, which is the ZnI2 structure type. Quantum chemical calculations have confirmed that such a ZnCl2 modification would represent a true local minimum. |
| Databáze: | OpenAIRE |
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